9-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 746960
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: c1(C(=O)N2CCC3(OCC(=O)N(C3)C)CC2)c(nc(s1)N)C
• Canonical SMILES: O=C1COC2(CN1C)CCN(CC2)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C14H20N4O3S/c1-9-11(22-13(15)16-9)12(20)18-5-3-14(4-6-18)8-17(2)10(19)7-21-14/h3-8H2,1-2H3,(H2,15,16)
• InChIKey: JDZXSLVTTGASTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.825356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1213591
• LogD (pH = 7.4): -1.1190423
• Log P: -1.1190126
• Molar Refractivity: 82.7838 cm^3
• Polarizability: 31.012497 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.24
• LOG S: -1.82
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 1